ACCESSION: MSBNK-RIKEN_IMS-LQB00181
RECORD_TITLE: PE 38:4; LC-ESI-QTOF; MS2
DATE: 2016.10.03
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse small intestine; TwoDicalId=515; MgfFile=160907_Small_Intestine_AA_Neg_17; MgfId=1532

CH$NAME: PE 38:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.0719999999999
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,41H,3-4,6,8-10,12,14-16,19,22-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-
CH$LINK: INCHIKEY ICYDFONFTSPCRL-BHYOAKPMSA-N
CH$LINK: PUBCHEM CID:138175392

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.07965
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 766.5368

PK$SPLASH: splash10-00lr-0049000600-cf53b560041142dcc9fd
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  140.012 121 29
  196.037 81 19
  255.231 1581 382
  259.243 162 39
  283.263 1072 259
  287.27 183 44
  301.213 31 7
  303.231 2245 543
  305.247 89 21
  329.25 21 5
  330.228 20 4
  331.262 4129 999
  332.263 163 39
  434.263 71 17
  434.31 50 12
  451.315 20 4
  452.277 235 56
  462.293 53 12
  480.305 224 54
  482.259 20 4
  491.147 21 5
  510.289 60 14
  528.3 41 9
  543.296 21 5
  634.901 21 5
  766.532 3959 958
  766.567 371 89
  766.587 103 24
  766.619 40 9
//